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Showing metabocard for Gibberellin A99 (HMDB0041231)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:53:50 UTC
Update Date2022-03-07 02:56:56 UTC
HMDB IDHMDB0041231
Secondary Accession Numbers
  • HMDB41231
Metabolite Identification
Common NameGibberellin A99
DescriptionGibberellin A99 (GA99) belongs to the class of organic compounds known as C20-gibberellin 6-carboxylic acids. These are C20-gibberellins with a carboxyl group at the 6-position. Gibberellin A99 is found in green vegetables. Gibberellin A99 is a constituent of Spinacia oleracea (spinach).
Structure
Data?1595530254
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041231 (Gibberellin A99)


  Mrv1652307232020472D          

 29 32  0  0  0  0            999 V2000
   -1.3586    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.4366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0860    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.9016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8606    1.6044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    0.2269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    0.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3958   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    1.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3587   -0.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8325   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.1817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0724   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -1.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -2.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  3  1  6  0  0  0
  7  3  1  6  0  0  0
  9 11  2  0  0  0  0
  2 10  1  0  0  0  0
  6 12  1  1  0  0  0
 14 13  1  6  0  0  0
  1 14  1  0  0  0  0
 14  6  1  0  0  0  0
  2 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  2  0  0  0  0
  1 20  1  0  0  0  0
 20 19  1  1  0  0  0
 21 24  1  0  0  0  0
 25 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 24 26  1  1  0  0  0
 20 25  1  0  0  0  0
 14 24  1  0  0  0  0
 24  2  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
  7 29  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041231 (Gibberellin A99)

HMDB0041231
     RDKit          3D
Gibberellin A99
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.4669    0.3462    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    0.2204    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.6446    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    0.4023   -0.2308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2832    0.4961   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.3774   -0.7040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5721   -0.2138   -1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -1.8323   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.9527   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.9953   -0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7332   -0.8175   -0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0371   -0.8588   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.9428   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.7792    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -1.4682   -0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0163   -2.1630    0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -0.0211   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.8559    0.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7045    0.4188    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    2.2232    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.1463   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    2.5844    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.5603    0.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0411    1.3127   -0.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3288    2.6919   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    3.4952   -1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    3.2713    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.0027    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    0.7926    2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.0945    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    1.6098    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.1526   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    1.5018   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -0.5672   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -2.4581   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -2.2526    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -1.7958   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -2.9821   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -1.4342    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -0.0784   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -2.8018   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -1.8629    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.9189   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -2.8295    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.1639    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    0.3645   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.2246    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.2347    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -0.4419    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.8240    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.3749    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759    1.1493   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    3.8753    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6  2  1  0
 23 11  1  0
 10  4  1  0
 24  4  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  1
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  6
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  6
 27 53  1  0
M  END
Download

3D SDF for HMDB0041231 (Gibberellin A99)


  Mrv1652307232020472D          

 29 32  0  0  0  0            999 V2000
   -1.3586    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.4366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0860    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.9016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8606    1.6044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    0.2269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7876    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    0.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3958   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -1.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    1.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3587   -0.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8325   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.1817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0724   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -1.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754   -2.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  3  1  6  0  0  0
  7  3  1  6  0  0  0
  9 11  2  0  0  0  0
  2 10  1  0  0  0  0
  6 12  1  1  0  0  0
 14 13  1  6  0  0  0
  1 14  1  0  0  0  0
 14  6  1  0  0  0  0
  2 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  2  0  0  0  0
  1 20  1  0  0  0  0
 20 19  1  1  0  0  0
 21 24  1  0  0  0  0
 25 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 24 26  1  1  0  0  0
 20 25  1  0  0  0  0
 14 24  1  0  0  0  0
 24  2  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
  7 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041231

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(C[C@H](O)C[C@@]1(C)C(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-10-5-18-8-20(10,27)4-3-12(18)19(9-21)7-11(22)6-17(2,16(25)26)14(19)13(18)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12-,13-,14-,17-,18+,19-,20+/m1/s1

> <INCHI_KEY>
CUTYINBLQKKDCO-VGGMDSHUSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05362236890063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,4R,6S,8R,9R,12S)-8-formyl-6,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.07306466733333312

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5210581472375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8548575832064267

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048930789397004

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
92.99189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,6S,8R,9R,12S)-8-formyl-6,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041231 (Gibberellin A99)

HMDB0041231
     RDKit          3D
Gibberellin A99
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.4669    0.3462    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    0.2204    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.6446    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629    0.4023   -0.2308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2832    0.4961   -1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -0.3774   -0.7040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5721   -0.2138   -1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -1.8323   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.9527   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -0.9953   -0.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7332   -0.8175   -0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0371   -0.8588   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.9428   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.7792    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -1.4682   -0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0163   -2.1630    0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -0.0211   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.8559    0.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7045    0.4188    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    2.2232    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    3.1463   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    2.5844    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.5603    0.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0411    1.3127   -0.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3288    2.6919   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    3.4952   -1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    3.2713    0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.0027    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    0.7926    2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.0945    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    1.6098    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.1526   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    1.5018   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -0.5672   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -2.4581   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -2.2526    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -1.7958   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -2.9821   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -1.4342    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -0.0784   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -2.8018   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -1.8629    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.9189   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -2.8295    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    0.1639    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    0.3645   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.2246    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.2347    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -0.4419    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.8240    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.3749    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759    1.1493   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    3.8753    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  6  2  1  0
 23 11  1  0
 10  4  1  0
 24  4  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  1
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  6
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  6
 27 53  1  0
M  END
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PDB for HMDB0041231 (Gibberellin A99)

HEADER    PROTEIN                                 23-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUL-20         0                                  
HETATM    1  C   UNK     0      -2.536   1.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.262  -0.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.027   1.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.703   3.161   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.128   3.745   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.271   1.683   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.473   2.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.695   0.332   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.725   1.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.158   0.424   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.204   1.044   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      -0.214   0.222   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -1.199   2.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.202   1.201   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.739  -2.279   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.246  -2.598   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.290  -3.424   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.136   3.514   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.204   1.971   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.870   1.201   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.536  -1.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.554  -2.292   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.500  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.203  -0.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.868  -0.339   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.205  -1.669   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0      -5.022  -2.076   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.941  -3.745   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.732   3.881   0.000  0.00  0.00           O+0
CONECT    1   14   20                                                       
CONECT    2   10   15   24                                                  
CONECT    3   10    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   10   12   14                                             
CONECT    7    5    9    3   29                                             
CONECT    8    9   10                                                       
CONECT    9    7    8   11                                                  
CONECT   10    6    8    3    2                                             
CONECT   11    9                                                            
CONECT   12    6                                                            
CONECT   13   14   18                                                       
CONECT   14   13    1    6   24                                             
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13                                                            
CONECT   19   20                                                            
CONECT   20    1   19   25                                                  
CONECT   21   24   25   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   27   28                                                  
CONECT   24   21   26   14    2                                             
CONECT   25   21   20                                                       
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   23                                                            
CONECT   29    7                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END
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3D PDB for HMDB0041231 (Gibberellin A99)

COMPND    HMDB0041231
HETATM    1  C1  UNL     1      -4.467   0.346   1.411  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.396   0.220   0.664  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.978   0.645   1.017  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.263   0.402  -0.231  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.283   0.496  -1.340  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.374  -0.377  -0.704  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.572  -0.214  -1.385  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.926  -1.832  -0.666  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.446  -1.953  -1.060  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.697  -0.995  -0.197  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.733  -0.818  -0.463  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.037  -0.859  -1.880  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.890  -1.943  -2.434  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.653  -1.779   0.228  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.044  -1.468  -0.261  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.016  -2.163   0.490  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.333  -0.021  -0.401  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.348   0.856   0.424  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.705   0.419   1.873  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.876   2.223   0.325  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.341   3.146  -0.299  1.00  0.00           O  
HETATM   22  O5  UNL     1       4.080   2.584   0.961  1.00  0.00           O  
HETATM   23  C18 UNL     1       0.962   0.560   0.203  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.041   1.313  -0.525  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.329   2.692  -0.310  1.00  0.00           C  
HETATM   26  O6  UNL     1      -0.474   3.495  -1.260  1.00  0.00           O  
HETATM   27  O7  UNL     1      -0.477   3.271   0.931  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.421   0.003   1.041  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.395   0.793   2.395  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.699  -0.094   1.832  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.962   1.610   1.494  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.957   0.153  -2.310  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.713   1.502  -1.425  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.341  -0.567  -0.913  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.541  -2.458  -1.326  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.029  -2.253   0.375  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.410  -1.796  -2.129  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.144  -2.982  -0.774  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.772  -1.434   0.849  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.379  -0.078  -2.543  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.391  -2.802  -0.180  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.535  -1.863   1.302  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.131  -1.919  -1.294  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.554  -2.829   1.023  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.329   0.164   0.088  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.445   0.364  -1.424  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.754   0.225   2.454  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.194   1.235   2.439  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.353  -0.442   1.920  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.699   1.824   1.197  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.468   0.375   1.223  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.076   1.149  -1.641  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.217   3.875   1.217  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3    6
CONECT    3    4   30   31
CONECT    4    5   10   24
CONECT    5    6   32   33
CONECT    6    7    8
CONECT    7   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39
CONECT   11   12   14   23
CONECT   12   13   13   40
CONECT   14   15   41   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18   45   46
CONECT   18   19   20   23
CONECT   19   47   48   49
CONECT   20   21   21   22
CONECT   22   50
CONECT   23   24   51
CONECT   24   25   52
CONECT   25   26   26   27
CONECT   27   53
END
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SMILES for HMDB0041231 (Gibberellin A99)

[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(C[C@H](O)C[C@@]1(C)C(O)=O)C=O
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INCHI for HMDB0041231 (Gibberellin A99)

InChI=1S/C20H26O7/c1-10-5-18-8-20(10,27)4-3-12(18)19(9-21)7-11(22)6-17(2,16(25)26)14(19)13(18)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12-,13-,14-,17-,18+,19-,20+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1S,2S,3S,4R,6S,8R,9R,12S)-8-Formyl-6,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0,.0,]pentadecane-2,4-dicarboxylateHMDB
GA99HMDB
Gibberellin ga99HMDB
Gibberellin A99HMDB
Chemical FormulaC20H26O7
Average Molecular Weight378.421
Monoisotopic Molecular Weight378.167853177
IUPAC Name(1S,2S,3S,4R,6S,8R,9R,12S)-8-formyl-6,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
Traditional Name(1S,2S,3S,4R,6S,8R,9R,12S)-8-formyl-6,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
CAS Registry Number174693-32-4
SMILES
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(C[C@H](O)C[C@@]1(C)C(O)=O)C=O
InChI Identifier
InChI=1S/C20H26O7/c1-10-5-18-8-20(10,27)4-3-12(18)19(9-21)7-11(22)6-17(2,16(25)26)14(19)13(18)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12-,13-,14-,17-,18+,19-,20+/m1/s1
InChI KeyCUTYINBLQKKDCO-VGGMDSHUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC20-gibberellin 6-carboxylic acids
Alternative Parents
Substituents
  • Gibberellane-6-carboxylic acid
  • Dicarboxylic acid or derivatives
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.31 g/LALOGPS
logP0.38ALOGPS
logP0.073ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)-0.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.99 m³·mol⁻¹ChemAxon
Polarizability38.05 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-213.45130932474
DeepCCS[M+Na]+187.64230932474
AllCCS[M+H]+186.232859911
AllCCS[M+H-H2O]+183.732859911
AllCCS[M+NH4]+188.432859911
AllCCS[M+Na]+189.132859911
AllCCS[M-H]-189.232859911
AllCCS[M+Na-2H]-189.332859911
AllCCS[M+HCOO]-189.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Gibberellin A99[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(C[C@H](O)C[C@@]1(C)C(O)=O)C=O3782.5Standard polar33892256
Gibberellin A99[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(C[C@H](O)C[C@@]1(C)C(O)=O)C=O2764.7Standard non polar33892256
Gibberellin A99[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(C[C@H](O)C[C@@]1(C)C(O)=O)C=O3099.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gibberellin A99,1TMS,isomer #1C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2926.1Semi standard non polar33892256
Gibberellin A99,1TMS,isomer #2C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2877.3Semi standard non polar33892256
Gibberellin A99,1TMS,isomer #3C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2896.0Semi standard non polar33892256
Gibberellin A99,1TMS,isomer #4C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2894.3Semi standard non polar33892256
Gibberellin A99,2TMS,isomer #1C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O2875.2Semi standard non polar33892256
Gibberellin A99,2TMS,isomer #2C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2883.1Semi standard non polar33892256
Gibberellin A99,2TMS,isomer #3C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2871.1Semi standard non polar33892256
Gibberellin A99,2TMS,isomer #4C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2833.5Semi standard non polar33892256
Gibberellin A99,2TMS,isomer #5C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2854.8Semi standard non polar33892256
Gibberellin A99,2TMS,isomer #6C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2835.5Semi standard non polar33892256
Gibberellin A99,3TMS,isomer #1C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O2843.6Semi standard non polar33892256
Gibberellin A99,3TMS,isomer #2C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2835.2Semi standard non polar33892256
Gibberellin A99,3TMS,isomer #3C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2853.1Semi standard non polar33892256
Gibberellin A99,3TMS,isomer #4C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2828.0Semi standard non polar33892256
Gibberellin A99,4TMS,isomer #1C=C1C[C@]23C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C2848.7Semi standard non polar33892256
Gibberellin A99,1TBDMS,isomer #1C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3134.9Semi standard non polar33892256
Gibberellin A99,1TBDMS,isomer #2C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3117.0Semi standard non polar33892256
Gibberellin A99,1TBDMS,isomer #3C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3094.8Semi standard non polar33892256
Gibberellin A99,1TBDMS,isomer #4C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3132.1Semi standard non polar33892256
Gibberellin A99,2TBDMS,isomer #1C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O3312.4Semi standard non polar33892256
Gibberellin A99,2TBDMS,isomer #2C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3330.6Semi standard non polar33892256
Gibberellin A99,2TBDMS,isomer #3C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3312.6Semi standard non polar33892256
Gibberellin A99,2TBDMS,isomer #4C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3288.1Semi standard non polar33892256
Gibberellin A99,2TBDMS,isomer #5C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3327.4Semi standard non polar33892256
Gibberellin A99,2TBDMS,isomer #6C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3297.0Semi standard non polar33892256
Gibberellin A99,3TBDMS,isomer #1C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O3517.9Semi standard non polar33892256
Gibberellin A99,3TBDMS,isomer #2C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3517.0Semi standard non polar33892256
Gibberellin A99,3TBDMS,isomer #3C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3536.8Semi standard non polar33892256
Gibberellin A99,3TBDMS,isomer #4C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3507.2Semi standard non polar33892256
Gibberellin A99,4TBDMS,isomer #1C=C1C[C@]23C[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@]1(C=O)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H]3C(=O)O[Si](C)(C)C(C)(C)C3723.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gibberellin A99 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A99 10V, Positive-QTOFsplash10-004i-0009000000-5ad22d45123876bdfa0d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A99 20V, Positive-QTOFsplash10-0kcr-0009000000-77b15e6fccc472175ecc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A99 40V, Positive-QTOFsplash10-004i-0019000000-981dd61c4f12c22ba69d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A99 10V, Negative-QTOFsplash10-004i-0009000000-de51ae3de6fb9e7989f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A99 20V, Negative-QTOFsplash10-004i-0009000000-9c9124e4856c75d29dfd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gibberellin A99 40V, Negative-QTOFsplash10-05r0-2019000000-f5d45ea283219d4a2ea02021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021133
KNApSAcK IDC00000317
Chemspider ID9178550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11003358
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.